Kinoprene_CONF57_water

Title:	Kinoprene_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349920
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF57_water
O	3.634928	-0.113262	0.882575
O	3.284925	-1.719011	-0.632603
C	-4.402005	-0.356847	0.264720
C	-3.849914	1.053108	0.011577
C	-3.141973	1.235525	-1.328394
C	-2.508432	2.617400	-1.482126
C	-1.224788	2.830649	-0.672746
C	-3.392235	-1.247178	1.008634
C	-5.697861	-0.298798	1.066216
C	-0.049159	2.075653	-1.283148
C	-0.897098	4.315208	-0.564837
C	-2.112997	-1.467257	0.280380
C	-0.913326	-1.089747	0.737867
C	0.357714	-1.308311	0.055560
C	0.329004	-1.984020	-1.277958
C	1.466755	-0.847691	0.676014
C	2.843798	-0.967383	0.209032
C	5.020995	-0.107760	0.555736
C	5.714454	-1.280462	1.072166
C	6.300617	-2.224546	1.527795
H	-4.623294	-0.826345	-0.701368
H	-4.673145	1.774025	0.051183
H	-3.181765	1.325417	0.835992
H	-2.385623	0.459099	-1.474001
H	-3.875466	1.085346	-2.126209
H	-3.248652	3.372100	-1.193271
H	-2.285174	2.807036	-2.537718
H	-1.383382	2.448549	0.342340
H	-3.860603	-2.222752	1.181145
H	-3.192234	-0.812459	1.992610
H	-6.095278	-1.296445	1.262018
H	-5.540895	0.189687	2.030973
H	-6.465378	0.264729	0.533607
H	-0.263400	1.014623	-1.419312
H	0.840826	2.149060	-0.655226
H	0.204466	2.486333	-2.264013
H	-1.699547	4.867913	-0.072819
H	0.017634	4.483447	0.006763
H	-0.751041	4.756805	-1.553961
H	-2.195234	-1.972214	-0.677779
H	-0.858943	-0.586403	1.699172
H	0.073258	-3.039529	-1.164033
H	1.271026	-1.922440	-1.810027
H	-0.442587	-1.539318	-1.907737
H	1.341398	-0.316571	1.612465
H	5.424201	0.791062	1.021057
H	5.174203	-0.016639	-0.521548
H	6.811358	-3.071862	1.927432

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C18	1.424091
O1	C17	1.345017
O2	C17	1.211564
C3	C8	1.538094
C3	H21	1.096687
C3	C9	1.524798
C3	C4	1.535206
C4	H23	1.095553
C4	H22	1.094988
C4	C5	1.526427
C5	H24	1.093665
C5	C6	1.527935
C5	H25	1.094109
C6	C7	1.532421
C6	H27	1.095482
C6	H26	1.095872
C7	C11	1.524120
C7	H28	1.096153
C7	C10	1.524701
C8	H30	1.094162
C8	H29	1.095844
C8	C12	1.488368
C9	H32	1.092709
C9	H31	1.091594
C9	H33	1.091017
C10	H36	1.093197
C10	H35	1.091672
C10	H34	1.090974
C11	H39	1.093026
C11	H38	1.091680
C11	H37	1.091553
C12	H40	1.086192
C12	C13	1.338289
C13	H41	1.086471
C13	C14	1.459060
C14	C16	1.351705
C14	C15	1.495218
C15	H43	1.083649
C15	H44	1.090749
C15	H42	1.092009
C16	C17	1.458988
C16	H45	1.083856
C18	H47	1.091932
C18	H46	1.089486
C18	C19	1.456988
C19	C20	1.201033
C20	H48	1.067010

Solvation input


CPCM Dielectric	-0.02749667Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23140467	Eh
Nuclear Repulsion	1532.87235006	Eh
Electronic Energy	-2386.10375473	Eh
One Electron Energy	-4200.25736594	Eh
Two Electron Energy	1814.15361121	Eh
Potential Energy	-1702.38620239	Eh
Kinetic Energy	849.15479772	Eh
Virial Ratio	2.00480078
Dispersion correction	-0.022655038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.60229	32.17145	-1.43083
y	15.70489	-15.13589	0.56900
z	-6.05733	6.37497	0.31764
μ [Debye]			3.99632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23140467	Eh
Final Single Point Energy	-853.25405971
CPCM Dielectric	-0.02749667	Eh
Nuclear Repulsion	1532.87235006	Eh
Dispersion correction	-0.022655038	Eh

Report data

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